Compound Detail
CHEMBL4128311
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Basic Information
| ChEMBL ID | CHEMBL4128311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTCUHQIMOONOQK-JKSUJKDBSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
2.21
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.52
Ki 3 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL315 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 8.04 | 8.04 | 9.1 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.98 | 6.98 | 104.7 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.65 | 6.65 | 223.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 5.77 | 5.77 | 1698.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 5.52 | 5.52 | 3019.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Kd | = | 3.02 | nM | 8.52 | Antagonist activity at alpha1B adrenergic receptor in Wistar rat spleen assessed... | 29784274 |
| Alpha-1B adrenergic receptor | Ki | = | 9.12 | nM | 8.04 | Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Ki | = | 104.71 | nM | 6.98 | Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in... | 29784274 |
| Alpha-1A adrenergic receptor | Ki | = | 223.87 | nM | 6.65 | Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Kd | = | 1698.24 | nM | 5.77 | Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta ... | 29784274 |
| Alpha-1A adrenergic receptor | Kd | = | 3019.95 | nM | 5.52 | Antagonist activity at alpha1A adrenergic receptor in Wistar rat prostatic rat v... | 29784274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29784274 | 10.1016/j.bmc.2018.05.023 | Unchecked | 6 |
| 29784274 | 10.1016/j.bmc.2018.05.023 | Alpha-1A adrenergic receptor | 2 |
| 29784274 | 10.1016/j.bmc.2018.05.023 | Alpha-1B adrenergic receptor | 2 |
| 29784274 | 10.1016/j.bmc.2018.05.023 | Alpha-1D adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine